Articles Accepted

INSILICO BASED SCREENING WAS EMPLOYED TO ASSESS THE ACTIVITY OF PHYTOCHEMICAL, SYNTHETIC AND MARINE COMPOUNDS ON THE SARS COV2 MAIN PROTEASE
by Mrs. G.Lalitha, 21 Feb 2024
Co-Author(s): Sneha S,Vijay R

Our study focuses on screening ligands against the target 6Y2E using the iGEMDOCK docking program, encompassing phytochemical, synthetic, and marine source suggesting suitability for oral use against SARS CoV2 Main protease. Docking process involves iGemDock for assessment, Argus Labs for binding energy determination, Swiss ADME for evaluating pharmacological properties, and Chimera for visualizing interactions. Docking score gauges how effectively a ligand inhibits SARS-CoV-2 Mpro, with compounds ranked based on their docking scores. Rosmarinate, a phytochemical compound, achieved a docking score of -117.629 and energy of -11.051. Remdesivir, a synthetic compound, attained a docking score of -118.091 and energy of -9.31522. Spongouridine, a marine compound, secured a docking score of -83.1317 and energy of -6.38, making them the top-ranked molecules in the docking process.

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